NPASS drugs

Drug Information

Drug ID:	NPD2764
Drug Name:
Molecular Formula:	C18H15Cl2N3O
Canonical SMILES:	Clc1ccc(cc1)C(C(=C)c1ccccc1Cl)(Cn1cncn1)O
Standard InCHI:	InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2
Standard InCHIKey:	RNKZWLLOIOLSMA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2764

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	284
0.1-0.2	1941
0.2-0.3	10037
0.3-0.4	12096
0.4-0.5	6235
0.5-0.6	293
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6732	NPC52764
Remote Similarity	0.6364	NPC475998
Remote Similarity	0.6182	NPC316906
Remote Similarity	0.6051	NPC273830
Remote Similarity	0.5987	NPC326232
Remote Similarity	0.5946	NPC228206
Remote Similarity	0.5811	NPC471310
Remote Similarity	0.5742	NPC91452
Remote Similarity	0.5733	NPC211551
Remote Similarity	0.5714	NPC267237
Remote Similarity	0.5685	NPC33168
Remote Similarity	0.5676	NPC214200
Remote Similarity	0.5676	NPC228400
Remote Similarity	0.5669	NPC244403
Remote Similarity	0.564	NPC62995
Remote Similarity	0.5638	NPC327226
Remote Similarity	0.5629	NPC474559

Drug Structure

NPD2764 OpenBabel08211702552D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 4.0981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 21 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003881
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918175
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.06
ALogP	1.2801
MLogP	2.78
XLogP	4.069
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	50.94
RO5 Violation	0